USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= 0.347 X(o=0.35,f=-0.0091) USER MOD Set 1.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 31 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 177:sc= 0.76 (180deg=0.733) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0486 K(o=-0.049,f=-1) USER MOD Single : A 11 GLN : amide:sc= -0.282 K(o=-0.28,f=-2.7!) USER MOD Single : A 19 GLN : amide:sc= -0.0597 X(o=-0.06,f=-0.0044) USER MOD Single : A 24 GLN : amide:sc= -0.0159 K(o=-0.016,f=-0.73) USER MOD Single : A 35 TYR OH : rot -59:sc= 0.161 USER MOD Single : A 39 FUC O2 : rot 26:sc= 0.0118 USER MOD Single : A 39 FUC O3 : rot -95:sc= 0.0425 USER MOD Single : A 39 FUC O4 : rot 160:sc= 0.0484 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -15.261 4.465 3.834 1.00 0.00 N ATOM 2 CA ASP A 1 -14.709 3.421 4.690 1.00 0.00 C ATOM 3 C ASP A 1 -13.196 3.325 4.525 1.00 0.00 C ATOM 4 O ASP A 1 -12.478 2.989 5.466 1.00 0.00 O ATOM 5 CB ASP A 1 -15.357 2.074 4.370 1.00 0.00 C ATOM 6 CG ASP A 1 -16.864 2.101 4.535 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.475 3.146 4.228 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.433 1.079 4.973 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.297 4.477 3.926 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.877 5.388 4.121 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.003 4.275 2.845 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.926 3.682 5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.112 1.791 3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.937 1.308 5.022 1.00 0.00 H new ATOM 13 N VAL A 2 -12.718 3.620 3.319 1.00 0.00 N ATOM 14 CA VAL A 2 -11.292 3.567 3.029 1.00 0.00 C ATOM 15 C VAL A 2 -10.905 4.605 1.980 1.00 0.00 C ATOM 16 O VAL A 2 -11.618 4.801 0.996 1.00 0.00 O ATOM 17 CB VAL A 2 -10.872 2.172 2.531 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.357 2.076 2.421 1.00 0.00 C ATOM 19 CG2 VAL A 2 -11.415 1.090 3.450 1.00 0.00 C ATOM 0 H VAL A 2 -13.299 3.898 2.528 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.772 3.785 3.962 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.296 2.020 1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.080 1.083 2.068 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.995 2.826 1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.909 2.251 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.108 0.111 3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.024 1.238 4.457 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.503 1.144 3.472 1.00 0.00 H new ATOM 29 N ASN A 3 -9.775 5.269 2.200 1.00 0.00 N ATOM 30 CA ASN A 3 -9.296 6.288 1.274 1.00 0.00 C ATOM 31 C ASN A 3 -8.013 5.838 0.582 1.00 0.00 C ATOM 32 O ASN A 3 -7.887 5.934 -0.639 1.00 0.00 O ATOM 33 CB ASN A 3 -9.057 7.607 2.013 1.00 0.00 C ATOM 34 CG ASN A 3 -10.348 8.341 2.318 1.00 0.00 C ATOM 35 OD1 ASN A 3 -10.957 8.139 3.369 1.00 0.00 O ATOM 36 ND2 ASN A 3 -10.773 9.199 1.399 1.00 0.00 N ATOM 0 H ASN A 3 -9.175 5.120 3.011 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.062 6.439 0.513 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.527 7.408 2.944 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.412 8.247 1.410 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.636 9.722 1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.237 9.336 0.542 1.00 0.00 H new ATOM 43 N GLU A 4 -7.063 5.346 1.370 1.00 0.00 N ATOM 44 CA GLU A 4 -5.791 4.879 0.835 1.00 0.00 C ATOM 45 C GLU A 4 -5.259 3.703 1.648 1.00 0.00 C ATOM 46 O GLU A 4 -5.309 2.555 1.205 1.00 0.00 O ATOM 47 CB GLU A 4 -4.767 6.016 0.831 1.00 0.00 C ATOM 48 CG GLU A 4 -4.762 6.823 -0.457 1.00 0.00 C ATOM 49 CD GLU A 4 -5.086 8.288 -0.229 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.865 8.586 0.700 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.561 9.137 -0.980 1.00 0.00 O ATOM 0 H GLU A 4 -7.151 5.261 2.383 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.956 4.545 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.974 6.683 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.773 5.600 0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.783 6.740 -0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.487 6.398 -1.151 1.00 0.00 H new ATOM 58 N CYS A 5 -4.750 3.996 2.840 1.00 0.00 N ATOM 59 CA CYS A 5 -4.212 2.964 3.717 1.00 0.00 C ATOM 60 C CYS A 5 -4.385 3.352 5.182 1.00 0.00 C ATOM 61 O CYS A 5 -3.426 3.744 5.849 1.00 0.00 O ATOM 62 CB CYS A 5 -2.732 2.725 3.411 1.00 0.00 C ATOM 63 SG CYS A 5 -2.041 1.234 4.204 1.00 0.00 S ATOM 0 H CYS A 5 -4.699 4.941 3.221 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.766 2.043 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.604 2.643 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.160 3.594 3.735 1.00 0.00 H new ATOM 68 N ILE A 6 -5.612 3.239 5.678 1.00 0.00 N ATOM 69 CA ILE A 6 -5.911 3.576 7.064 1.00 0.00 C ATOM 70 C ILE A 6 -5.739 2.359 7.966 1.00 0.00 C ATOM 71 O ILE A 6 -5.237 2.468 9.085 1.00 0.00 O ATOM 72 CB ILE A 6 -7.344 4.119 7.218 1.00 0.00 C ATOM 73 CG1 ILE A 6 -7.606 5.233 6.200 1.00 0.00 C ATOM 74 CG2 ILE A 6 -7.569 4.626 8.635 1.00 0.00 C ATOM 75 CD1 ILE A 6 -8.970 5.148 5.549 1.00 0.00 C ATOM 0 H ILE A 6 -6.416 2.916 5.140 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.208 4.354 7.362 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.045 3.307 7.027 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.509 6.198 6.697 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.840 5.194 5.426 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.586 5.007 8.728 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.421 3.809 9.341 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.861 5.426 8.852 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.087 5.968 4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.064 4.198 5.023 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.743 5.217 6.314 1.00 0.00 H new ATOM 87 N SER A 7 -6.156 1.199 7.468 1.00 0.00 N ATOM 88 CA SER A 7 -6.048 -0.041 8.224 1.00 0.00 C ATOM 89 C SER A 7 -5.681 -1.201 7.304 1.00 0.00 C ATOM 90 O SER A 7 -6.348 -2.236 7.291 1.00 0.00 O ATOM 91 CB SER A 7 -7.361 -0.338 8.949 1.00 0.00 C ATOM 92 OG SER A 7 -7.151 -1.197 10.057 1.00 0.00 O ATOM 0 H SER A 7 -6.572 1.093 6.543 1.00 0.00 H new ATOM 0 HA SER A 7 -5.257 0.077 8.965 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.811 0.595 9.289 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.066 -0.799 8.257 1.00 0.00 H new ATOM 0 HG SER A 7 -8.006 -1.370 10.504 1.00 0.00 H new ATOM 98 N ASN A 8 -4.613 -1.018 6.535 1.00 0.00 N ATOM 99 CA ASN A 8 -4.150 -2.044 5.608 1.00 0.00 C ATOM 100 C ASN A 8 -5.245 -2.404 4.604 1.00 0.00 C ATOM 101 O ASN A 8 -6.219 -3.071 4.955 1.00 0.00 O ATOM 102 CB ASN A 8 -3.717 -3.292 6.376 1.00 0.00 C ATOM 103 CG ASN A 8 -2.302 -3.180 6.912 1.00 0.00 C ATOM 104 OD1 ASN A 8 -1.418 -2.630 6.254 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.080 -3.702 8.112 1.00 0.00 N ATOM 0 H ASN A 8 -4.051 -0.167 6.536 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.296 -1.647 5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.404 -3.462 7.205 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.787 -4.161 5.721 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.148 -3.656 8.523 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.842 -4.149 8.623 1.00 0.00 H new ATOM 112 N PRO A 9 -5.103 -1.975 3.336 1.00 0.00 N ATOM 113 CA PRO A 9 -6.093 -2.267 2.293 1.00 0.00 C ATOM 114 C PRO A 9 -6.161 -3.753 1.968 1.00 0.00 C ATOM 115 O PRO A 9 -7.245 -4.331 1.873 1.00 0.00 O ATOM 116 CB PRO A 9 -5.587 -1.475 1.083 1.00 0.00 C ATOM 117 CG PRO A 9 -4.130 -1.295 1.328 1.00 0.00 C ATOM 118 CD PRO A 9 -3.976 -1.178 2.817 1.00 0.00 C ATOM 0 HA PRO A 9 -7.102 -1.994 2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.768 -2.015 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.095 -0.515 0.998 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.561 -2.141 0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.756 -0.403 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.017 -1.570 3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.031 -0.141 3.147 1.00 0.00 H new ATOM 126 N CYS A 10 -4.996 -4.370 1.801 1.00 0.00 N ATOM 127 CA CYS A 10 -4.920 -5.789 1.489 1.00 0.00 C ATOM 128 C CYS A 10 -5.556 -6.624 2.594 1.00 0.00 C ATOM 129 O CYS A 10 -5.321 -6.383 3.779 1.00 0.00 O ATOM 130 CB CYS A 10 -3.459 -6.205 1.291 1.00 0.00 C ATOM 131 SG CYS A 10 -2.694 -5.530 -0.221 1.00 0.00 S ATOM 0 H CYS A 10 -4.091 -3.907 1.877 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.472 -5.967 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.879 -5.881 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.403 -7.293 1.260 1.00 0.00 H new ATOM 136 N GLN A 11 -6.357 -7.610 2.203 1.00 0.00 N ATOM 137 CA GLN A 11 -7.018 -8.483 3.168 1.00 0.00 C ATOM 138 C GLN A 11 -6.162 -9.709 3.451 1.00 0.00 C ATOM 139 O GLN A 11 -6.651 -10.838 3.484 1.00 0.00 O ATOM 140 CB GLN A 11 -8.398 -8.905 2.657 1.00 0.00 C ATOM 141 CG GLN A 11 -9.361 -7.743 2.475 1.00 0.00 C ATOM 142 CD GLN A 11 -10.350 -7.620 3.617 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.514 -8.543 4.414 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.016 -6.475 3.701 1.00 0.00 N ATOM 0 H GLN A 11 -6.564 -7.825 1.228 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.149 -7.928 4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.281 -9.422 1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.832 -9.620 3.356 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.794 -6.816 2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.906 -7.871 1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.848 -5.736 3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.696 -6.334 4.448 1.00 0.00 H new ATOM 153 N ASN A 12 -4.879 -9.463 3.655 1.00 0.00 N ATOM 154 CA ASN A 12 -3.921 -10.517 3.939 1.00 0.00 C ATOM 155 C ASN A 12 -2.788 -9.968 4.803 1.00 0.00 C ATOM 156 O ASN A 12 -2.933 -8.912 5.420 1.00 0.00 O ATOM 157 CB ASN A 12 -3.377 -11.089 2.626 1.00 0.00 C ATOM 158 CG ASN A 12 -4.204 -12.254 2.118 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.969 -13.404 2.487 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.179 -11.960 1.265 1.00 0.00 N ATOM 0 H ASN A 12 -4.473 -8.528 3.628 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.414 -11.319 4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.358 -10.303 1.871 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.347 -11.415 2.773 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.768 -12.702 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.338 -10.992 0.986 1.00 0.00 H new ATOM 167 N ASP A 13 -1.662 -10.670 4.841 1.00 0.00 N ATOM 168 CA ASP A 13 -0.519 -10.223 5.628 1.00 0.00 C ATOM 169 C ASP A 13 0.395 -9.328 4.792 1.00 0.00 C ATOM 170 O ASP A 13 1.619 -9.434 4.864 1.00 0.00 O ATOM 171 CB ASP A 13 0.266 -11.427 6.154 1.00 0.00 C ATOM 172 CG ASP A 13 0.991 -11.122 7.450 1.00 0.00 C ATOM 173 OD1 ASP A 13 0.436 -10.371 8.278 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.114 -11.636 7.635 1.00 0.00 O ATOM 0 H ASP A 13 -1.516 -11.546 4.339 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.891 -9.645 6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.417 -12.262 6.310 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.989 -11.743 5.402 1.00 0.00 H new ATOM 179 N ALA A 14 -0.208 -8.446 3.995 1.00 0.00 N ATOM 180 CA ALA A 14 0.542 -7.540 3.145 1.00 0.00 C ATOM 181 C ALA A 14 1.136 -6.391 3.951 1.00 0.00 C ATOM 182 O ALA A 14 1.018 -6.347 5.175 1.00 0.00 O ATOM 183 CB ALA A 14 -0.366 -7.013 2.050 1.00 0.00 C ATOM 0 H ALA A 14 -1.221 -8.345 3.925 1.00 0.00 H new ATOM 0 HA ALA A 14 1.372 -8.086 2.696 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.194 -6.332 1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.740 -7.846 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.206 -6.482 2.498 1.00 0.00 H new ATOM 189 N THR A 15 1.777 -5.461 3.251 1.00 0.00 N ATOM 190 CA THR A 15 2.394 -4.305 3.890 1.00 0.00 C ATOM 191 C THR A 15 1.829 -3.009 3.316 1.00 0.00 C ATOM 192 O THR A 15 1.402 -2.964 2.161 1.00 0.00 O ATOM 193 CB THR A 15 3.912 -4.355 3.701 1.00 0.00 C ATOM 194 OG1 THR A 15 4.454 -5.494 4.340 1.00 0.00 O ATOM 195 CG2 THR A 15 4.639 -3.146 4.245 1.00 0.00 C ATOM 0 H THR A 15 1.883 -5.486 2.237 1.00 0.00 H new ATOM 0 HA THR A 15 2.169 -4.332 4.956 1.00 0.00 H new ATOM 0 HB THR A 15 4.059 -4.386 2.621 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.710 -3.257 4.073 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.281 -2.249 3.740 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.451 -3.059 5.315 1.00 0.00 H new ATOM 202 N CYS A 16 1.823 -1.957 4.129 1.00 0.00 N ATOM 203 CA CYS A 16 1.302 -0.664 3.700 1.00 0.00 C ATOM 204 C CYS A 16 2.398 0.189 3.072 1.00 0.00 C ATOM 205 O CYS A 16 3.568 0.089 3.441 1.00 0.00 O ATOM 206 CB CYS A 16 0.680 0.079 4.884 1.00 0.00 C ATOM 207 SG CYS A 16 -0.075 1.678 4.447 1.00 0.00 S ATOM 0 H CYS A 16 2.173 -1.975 5.087 1.00 0.00 H new ATOM 0 HA CYS A 16 0.534 -0.846 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.080 -0.557 5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.449 0.247 5.638 1.00 0.00 H new ATOM 212 N LEU A 17 2.007 1.029 2.118 1.00 0.00 N ATOM 213 CA LEU A 17 2.949 1.905 1.431 1.00 0.00 C ATOM 214 C LEU A 17 2.203 2.936 0.588 1.00 0.00 C ATOM 215 O LEU A 17 2.503 3.127 -0.590 1.00 0.00 O ATOM 216 CB LEU A 17 3.890 1.084 0.546 1.00 0.00 C ATOM 217 CG LEU A 17 5.241 1.746 0.250 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.385 0.794 0.568 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.309 2.196 -1.201 1.00 0.00 C ATOM 0 H LEU A 17 1.041 1.121 1.803 1.00 0.00 H new ATOM 0 HA LEU A 17 3.540 2.430 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.071 0.123 1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.388 0.878 -0.399 1.00 0.00 H new ATOM 0 HG LEU A 17 5.339 2.625 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.335 1.282 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.349 0.522 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.291 -0.104 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.275 2.663 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.188 1.333 -1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.513 2.915 -1.397 1.00 0.00 H new ATOM 231 N ASP A 18 1.226 3.594 1.202 1.00 0.00 N ATOM 232 CA ASP A 18 0.429 4.604 0.513 1.00 0.00 C ATOM 233 C ASP A 18 1.144 5.953 0.504 1.00 0.00 C ATOM 234 O ASP A 18 1.850 6.300 1.451 1.00 0.00 O ATOM 235 CB ASP A 18 -0.945 4.736 1.177 1.00 0.00 C ATOM 236 CG ASP A 18 -0.869 5.347 2.563 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.041 4.966 3.330 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.717 6.205 2.880 1.00 0.00 O ATOM 0 H ASP A 18 0.966 3.446 2.177 1.00 0.00 H new ATOM 0 HA ASP A 18 0.294 4.285 -0.521 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.590 5.350 0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.408 3.751 1.243 1.00 0.00 H new ATOM 243 N GLN A 19 0.953 6.709 -0.572 1.00 0.00 N ATOM 244 CA GLN A 19 1.576 8.020 -0.707 1.00 0.00 C ATOM 245 C GLN A 19 0.552 9.066 -1.140 1.00 0.00 C ATOM 246 O GLN A 19 -0.651 8.807 -1.137 1.00 0.00 O ATOM 247 CB GLN A 19 2.725 7.959 -1.718 1.00 0.00 C ATOM 248 CG GLN A 19 4.099 8.127 -1.090 1.00 0.00 C ATOM 249 CD GLN A 19 4.449 6.993 -0.146 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.767 7.220 1.021 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.393 5.765 -0.649 1.00 0.00 N ATOM 0 H GLN A 19 0.371 6.436 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 19 1.974 8.310 0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.688 7.003 -2.240 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.580 8.737 -2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.850 8.185 -1.878 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.134 9.071 -0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.124 5.625 -1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.619 4.962 -0.061 1.00 0.00 H new ATOM 260 N ILE A 20 1.037 10.246 -1.509 1.00 0.00 N ATOM 261 CA ILE A 20 0.163 11.330 -1.944 1.00 0.00 C ATOM 262 C ILE A 20 -0.471 11.015 -3.295 1.00 0.00 C ATOM 263 O ILE A 20 0.212 10.974 -4.318 1.00 0.00 O ATOM 264 CB ILE A 20 0.928 12.663 -2.046 1.00 0.00 C ATOM 265 CG1 ILE A 20 1.733 12.915 -0.768 1.00 0.00 C ATOM 266 CG2 ILE A 20 -0.040 13.810 -2.303 1.00 0.00 C ATOM 267 CD1 ILE A 20 0.888 12.923 0.487 1.00 0.00 C ATOM 0 H ILE A 20 2.031 10.477 -1.516 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.620 11.427 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 20 1.622 12.603 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.501 12.147 -0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.248 13.872 -0.855 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.515 14.746 -2.373 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.573 13.634 -3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.756 13.873 -1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.524 13.107 1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.137 13.710 0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.393 11.958 0.599 1.00 0.00 H new ATOM 279 N GLY A 21 -1.781 10.794 -3.290 1.00 0.00 N ATOM 280 CA GLY A 21 -2.485 10.486 -4.521 1.00 0.00 C ATOM 281 C GLY A 21 -2.802 9.008 -4.654 1.00 0.00 C ATOM 282 O GLY A 21 -3.885 8.563 -4.272 1.00 0.00 O ATOM 0 H GLY A 21 -2.368 10.823 -2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.412 11.058 -4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.880 10.803 -5.371 1.00 0.00 H new ATOM 286 N GLU A 22 -1.856 8.249 -5.196 1.00 0.00 N ATOM 287 CA GLU A 22 -2.039 6.814 -5.377 1.00 0.00 C ATOM 288 C GLU A 22 -1.193 6.028 -4.380 1.00 0.00 C ATOM 289 O GLU A 22 -0.019 6.337 -4.168 1.00 0.00 O ATOM 290 CB GLU A 22 -1.673 6.409 -6.807 1.00 0.00 C ATOM 291 CG GLU A 22 -2.713 5.523 -7.473 1.00 0.00 C ATOM 292 CD GLU A 22 -2.593 5.520 -8.986 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.987 6.464 -9.534 1.00 0.00 O ATOM 294 OE2 GLU A 22 -3.105 4.575 -9.619 1.00 0.00 O ATOM 0 H GLU A 22 -0.955 8.603 -5.517 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.089 6.580 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.536 7.309 -7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.717 5.886 -6.794 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.608 4.504 -7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.709 5.864 -7.192 1.00 0.00 H new ATOM 301 N PHE A 23 -1.796 5.015 -3.767 1.00 0.00 N ATOM 302 CA PHE A 23 -1.096 4.188 -2.790 1.00 0.00 C ATOM 303 C PHE A 23 -0.660 2.864 -3.408 1.00 0.00 C ATOM 304 O PHE A 23 -1.049 2.533 -4.529 1.00 0.00 O ATOM 305 CB PHE A 23 -1.987 3.932 -1.574 1.00 0.00 C ATOM 306 CG PHE A 23 -3.217 3.129 -1.884 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.346 3.742 -2.401 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.244 1.763 -1.656 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.481 3.007 -2.686 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.375 1.022 -1.939 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.495 1.645 -2.455 1.00 0.00 C ATOM 0 H PHE A 23 -2.767 4.747 -3.929 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.204 4.726 -2.469 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.406 3.411 -0.813 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.287 4.889 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.339 4.806 -2.584 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.371 1.272 -1.252 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.356 3.496 -3.089 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.384 -0.043 -1.757 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.380 1.068 -2.678 1.00 0.00 H new ATOM 321 N GLN A 24 0.148 2.110 -2.670 1.00 0.00 N ATOM 322 CA GLN A 24 0.637 0.823 -3.146 1.00 0.00 C ATOM 323 C GLN A 24 0.740 -0.180 -2.000 1.00 0.00 C ATOM 324 O GLN A 24 1.388 0.084 -0.988 1.00 0.00 O ATOM 325 CB GLN A 24 2.002 0.988 -3.818 1.00 0.00 C ATOM 326 CG GLN A 24 1.943 1.739 -5.138 1.00 0.00 C ATOM 327 CD GLN A 24 1.740 0.818 -6.324 1.00 0.00 C ATOM 328 OE1 GLN A 24 1.286 -0.315 -6.174 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.078 1.302 -7.514 1.00 0.00 N ATOM 0 H GLN A 24 0.478 2.369 -1.740 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.076 0.441 -3.876 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.671 1.516 -3.138 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.435 0.002 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.130 2.465 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.867 2.301 -5.273 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.451 2.248 -7.593 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.964 0.728 -8.349 1.00 0.00 H new ATOM 338 N CYS A 25 0.101 -1.331 -2.171 1.00 0.00 N ATOM 339 CA CYS A 25 0.122 -2.378 -1.155 1.00 0.00 C ATOM 340 C CYS A 25 1.076 -3.498 -1.557 1.00 0.00 C ATOM 341 O CYS A 25 1.121 -3.900 -2.720 1.00 0.00 O ATOM 342 CB CYS A 25 -1.288 -2.940 -0.946 1.00 0.00 C ATOM 343 SG CYS A 25 -1.433 -4.091 0.461 1.00 0.00 S ATOM 0 H CYS A 25 -0.439 -1.564 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 25 0.473 -1.942 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.979 -2.111 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.601 -3.454 -1.855 1.00 0.00 H new ATOM 348 N ILE A 26 1.837 -4.000 -0.591 1.00 0.00 N ATOM 349 CA ILE A 26 2.787 -5.075 -0.850 1.00 0.00 C ATOM 350 C ILE A 26 2.128 -6.433 -0.658 1.00 0.00 C ATOM 351 O ILE A 26 1.869 -6.855 0.470 1.00 0.00 O ATOM 352 CB ILE A 26 4.020 -4.984 0.072 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.454 -3.527 0.249 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.163 -5.815 -0.491 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.855 -2.854 -1.046 1.00 0.00 C ATOM 0 H ILE A 26 1.815 -3.680 0.377 1.00 0.00 H new ATOM 0 HA ILE A 26 3.114 -4.965 -1.884 1.00 0.00 H new ATOM 0 HB ILE A 26 3.750 -5.382 1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.637 -2.966 0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.293 -3.488 0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.026 -5.741 0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.852 -6.857 -0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.431 -5.443 -1.480 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.151 -1.824 -0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.692 -3.391 -1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.011 -2.861 -1.736 1.00 0.00 H new ATOM 367 N CYS A 27 1.847 -7.108 -1.765 1.00 0.00 N ATOM 368 CA CYS A 27 1.206 -8.415 -1.718 1.00 0.00 C ATOM 369 C CYS A 27 2.235 -9.540 -1.723 1.00 0.00 C ATOM 370 O CYS A 27 3.424 -9.308 -1.940 1.00 0.00 O ATOM 371 CB CYS A 27 0.250 -8.579 -2.899 1.00 0.00 C ATOM 372 SG CYS A 27 -1.232 -9.570 -2.525 1.00 0.00 S ATOM 0 H CYS A 27 2.053 -6.772 -2.706 1.00 0.00 H new ATOM 0 HA CYS A 27 0.642 -8.475 -0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.063 -7.592 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.787 -9.046 -3.725 1.00 0.00 H new ATOM 377 N MET A 28 1.764 -10.757 -1.477 1.00 0.00 N ATOM 378 CA MET A 28 2.633 -11.926 -1.449 1.00 0.00 C ATOM 379 C MET A 28 3.258 -12.177 -2.822 1.00 0.00 C ATOM 380 O MET A 28 2.756 -11.695 -3.838 1.00 0.00 O ATOM 381 CB MET A 28 1.845 -13.153 -0.986 1.00 0.00 C ATOM 382 CG MET A 28 1.431 -13.089 0.475 1.00 0.00 C ATOM 383 SD MET A 28 0.275 -14.396 0.926 1.00 0.00 S ATOM 384 CE MET A 28 -0.033 -13.998 2.646 1.00 0.00 C ATOM 0 H MET A 28 0.781 -10.960 -1.294 1.00 0.00 H new ATOM 0 HA MET A 28 3.441 -11.738 -0.742 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.953 -13.257 -1.604 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.450 -14.046 -1.146 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.318 -13.161 1.104 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.975 -12.120 0.677 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.733 -14.720 3.067 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.904 -14.035 3.201 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.458 -12.997 2.717 1.00 0.00 H new ATOM 394 N PRO A 29 4.372 -12.928 -2.868 1.00 0.00 N ATOM 395 CA PRO A 29 5.075 -13.232 -4.122 1.00 0.00 C ATOM 396 C PRO A 29 4.157 -13.825 -5.188 1.00 0.00 C ATOM 397 O PRO A 29 3.936 -13.218 -6.235 1.00 0.00 O ATOM 398 CB PRO A 29 6.134 -14.254 -3.698 1.00 0.00 C ATOM 399 CG PRO A 29 6.364 -13.986 -2.251 1.00 0.00 C ATOM 400 CD PRO A 29 5.041 -13.532 -1.699 1.00 0.00 C ATOM 0 HA PRO A 29 5.486 -12.332 -4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.787 -15.274 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.052 -14.134 -4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.714 -14.882 -1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.128 -13.221 -2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.467 -14.366 -1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.169 -12.811 -0.892 1.00 0.00 H new ATOM 408 N GLY A 30 3.627 -15.014 -4.918 1.00 0.00 N ATOM 409 CA GLY A 30 2.744 -15.665 -5.868 1.00 0.00 C ATOM 410 C GLY A 30 1.295 -15.617 -5.432 1.00 0.00 C ATOM 411 O GLY A 30 0.700 -16.646 -5.111 1.00 0.00 O ATOM 0 H GLY A 30 3.793 -15.538 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.844 -15.185 -6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.050 -16.704 -5.992 1.00 0.00 H new ATOM 415 N TYR A 31 0.731 -14.416 -5.409 1.00 0.00 N ATOM 416 CA TYR A 31 -0.656 -14.231 -4.999 1.00 0.00 C ATOM 417 C TYR A 31 -1.430 -13.440 -6.049 1.00 0.00 C ATOM 418 O TYR A 31 -0.844 -12.703 -6.842 1.00 0.00 O ATOM 419 CB TYR A 31 -0.698 -13.503 -3.656 1.00 0.00 C ATOM 420 CG TYR A 31 -1.884 -13.868 -2.794 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.125 -15.189 -2.438 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.754 -12.894 -2.323 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.199 -15.528 -1.642 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.832 -13.224 -1.528 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.050 -14.543 -1.188 1.00 0.00 C ATOM 426 OH TYR A 31 -5.124 -14.877 -0.394 1.00 0.00 O ATOM 0 H TYR A 31 1.212 -13.555 -5.669 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.125 -15.209 -4.897 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.218 -13.722 -3.107 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.711 -12.428 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.460 -15.964 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.584 -11.860 -2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.373 -16.560 -1.376 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.501 -12.454 -1.174 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.906 -15.675 0.132 1.00 0.00 H new ATOM 436 N GLU A 32 -2.751 -13.598 -6.050 1.00 0.00 N ATOM 437 CA GLU A 32 -3.602 -12.897 -7.006 1.00 0.00 C ATOM 438 C GLU A 32 -4.566 -11.956 -6.292 1.00 0.00 C ATOM 439 O GLU A 32 -4.931 -12.184 -5.137 1.00 0.00 O ATOM 440 CB GLU A 32 -4.384 -13.901 -7.857 1.00 0.00 C ATOM 441 CG GLU A 32 -4.465 -13.520 -9.326 1.00 0.00 C ATOM 442 CD GLU A 32 -4.643 -14.724 -10.231 1.00 0.00 C ATOM 443 OE1 GLU A 32 -3.849 -15.681 -10.110 1.00 0.00 O ATOM 444 OE2 GLU A 32 -5.578 -14.711 -11.059 1.00 0.00 O ATOM 0 H GLU A 32 -3.254 -14.204 -5.401 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.960 -12.302 -7.656 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.915 -14.881 -7.770 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.394 -13.994 -7.458 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.298 -12.832 -9.474 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.557 -12.987 -9.610 1.00 0.00 H new ATOM 451 N GLY A 33 -4.974 -10.897 -6.985 1.00 0.00 N ATOM 452 CA GLY A 33 -5.893 -9.936 -6.402 1.00 0.00 C ATOM 453 C GLY A 33 -5.287 -8.550 -6.290 1.00 0.00 C ATOM 454 O GLY A 33 -4.101 -8.408 -5.990 1.00 0.00 O ATOM 0 H GLY A 33 -4.684 -10.687 -7.940 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.796 -9.886 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.193 -10.279 -5.412 1.00 0.00 H new ATOM 458 N VAL A 34 -6.099 -7.528 -6.535 1.00 0.00 N ATOM 459 CA VAL A 34 -5.635 -6.147 -6.462 1.00 0.00 C ATOM 460 C VAL A 34 -5.090 -5.824 -5.074 1.00 0.00 C ATOM 461 O VAL A 34 -4.147 -5.045 -4.935 1.00 0.00 O ATOM 462 CB VAL A 34 -6.763 -5.157 -6.808 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.267 -3.717 -6.732 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.320 -5.462 -8.187 1.00 0.00 C ATOM 0 H VAL A 34 -7.082 -7.629 -6.786 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.835 -6.041 -7.195 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.562 -5.273 -6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.082 -3.038 -6.981 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.914 -3.506 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.449 -3.576 -7.439 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.117 -4.756 -8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.526 -5.372 -8.928 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.718 -6.477 -8.202 1.00 0.00 H new ATOM 474 N TYR A 35 -5.693 -6.420 -4.053 1.00 0.00 N ATOM 475 CA TYR A 35 -5.269 -6.188 -2.677 1.00 0.00 C ATOM 476 C TYR A 35 -5.228 -7.493 -1.885 1.00 0.00 C ATOM 477 O TYR A 35 -5.831 -7.600 -0.817 1.00 0.00 O ATOM 478 CB TYR A 35 -6.209 -5.192 -1.998 1.00 0.00 C ATOM 479 CG TYR A 35 -6.384 -3.905 -2.772 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.283 -3.203 -3.249 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.650 -3.392 -3.024 1.00 0.00 C ATOM 482 CE1 TYR A 35 -5.441 -2.025 -3.956 1.00 0.00 C ATOM 483 CE2 TYR A 35 -7.814 -2.214 -3.729 1.00 0.00 C ATOM 484 CZ TYR A 35 -6.707 -1.536 -4.193 1.00 0.00 C ATOM 485 OH TYR A 35 -6.867 -0.364 -4.895 1.00 0.00 O ATOM 0 H TYR A 35 -6.476 -7.067 -4.151 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.261 -5.773 -2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.184 -5.660 -1.861 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.824 -4.960 -1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.289 -3.583 -3.065 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.520 -3.921 -2.664 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.576 -1.491 -4.321 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.805 -1.827 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.401 0.362 -4.430 1.00 0.00 H new ATOM 495 N CYS A 36 -4.512 -8.483 -2.413 1.00 0.00 N ATOM 496 CA CYS A 36 -4.392 -9.779 -1.750 1.00 0.00 C ATOM 497 C CYS A 36 -5.759 -10.321 -1.346 1.00 0.00 C ATOM 498 O CYS A 36 -6.295 -9.962 -0.297 1.00 0.00 O ATOM 499 CB CYS A 36 -3.498 -9.659 -0.516 1.00 0.00 C ATOM 500 SG CYS A 36 -1.949 -8.749 -0.814 1.00 0.00 S ATOM 0 H CYS A 36 -4.007 -8.413 -3.296 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.942 -10.476 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.055 -9.160 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.257 -10.659 -0.155 1.00 0.00 H new ATOM 505 N GLU A 37 -6.321 -11.188 -2.182 1.00 0.00 N ATOM 506 CA GLU A 37 -7.628 -11.774 -1.901 1.00 0.00 C ATOM 507 C GLU A 37 -8.022 -12.788 -2.972 1.00 0.00 C ATOM 508 O GLU A 37 -8.647 -13.806 -2.672 1.00 0.00 O ATOM 509 CB GLU A 37 -8.687 -10.675 -1.805 1.00 0.00 C ATOM 510 CG GLU A 37 -8.684 -9.720 -2.988 1.00 0.00 C ATOM 511 CD GLU A 37 -8.528 -8.271 -2.571 1.00 0.00 C ATOM 512 OE1 GLU A 37 -8.933 -7.932 -1.438 1.00 0.00 O ATOM 513 OE2 GLU A 37 -8.002 -7.475 -3.376 1.00 0.00 O ATOM 0 H GLU A 37 -5.895 -11.499 -3.055 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.565 -12.297 -0.947 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.671 -11.137 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.526 -10.106 -0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.872 -9.988 -3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.614 -9.835 -3.545 1.00 0.00 H new ATOM 520 N ILE A 38 -7.656 -12.505 -4.217 1.00 0.00 N ATOM 521 CA ILE A 38 -7.978 -13.394 -5.326 1.00 0.00 C ATOM 522 C ILE A 38 -6.875 -14.426 -5.539 1.00 0.00 C ATOM 523 O ILE A 38 -7.131 -15.630 -5.543 1.00 0.00 O ATOM 524 CB ILE A 38 -8.193 -12.603 -6.633 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.249 -11.517 -6.427 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.600 -13.537 -7.766 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.513 -12.024 -5.764 1.00 0.00 C ATOM 0 H ILE A 38 -7.137 -11.668 -4.483 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.904 -13.907 -5.066 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.252 -12.126 -6.907 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.824 -10.718 -5.819 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.504 -11.081 -7.393 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.747 -12.959 -8.679 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.816 -14.277 -7.927 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.529 -14.044 -7.504 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.219 -11.201 -5.649 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.961 -12.802 -6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.270 -12.434 -4.784 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 5.707 -5.886 3.902 1.00 0.00 C HETATM 541 C2 FUC A 39 6.373 -6.769 4.953 1.00 0.00 C HETATM 542 C3 FUC A 39 5.542 -8.029 5.177 1.00 0.00 C HETATM 543 C4 FUC A 39 5.307 -8.732 3.846 1.00 0.00 C HETATM 544 C5 FUC A 39 4.686 -7.759 2.849 1.00 0.00 C HETATM 545 C6 FUC A 39 4.482 -8.376 1.478 1.00 0.00 C HETATM 546 O2 FUC A 39 6.492 -6.051 6.173 1.00 0.00 O HETATM 547 O3 FUC A 39 6.225 -8.900 6.067 1.00 0.00 O HETATM 548 O4 FUC A 39 6.540 -9.219 3.338 1.00 0.00 O HETATM 549 O5 FUC A 39 5.539 -6.613 2.681 1.00 0.00 O HETATM 0 HO4 FUC A 39 6.367 -9.924 2.680 1.00 0.00 H new HETATM 0 HO3 FUC A 39 6.741 -9.555 5.552 1.00 0.00 H new HETATM 0 HO2 FUC A 39 5.798 -5.361 6.215 1.00 0.00 H new HETATM 0 H63 FUC A 39 5.443 -8.697 1.077 1.00 0.00 H new HETATM 0 H62 FUC A 39 3.818 -9.237 1.561 1.00 0.00 H new HETATM 0 H61 FUC A 39 4.037 -7.639 0.810 1.00 0.00 H new HETATM 0 H5 FUC A 39 3.716 -7.481 3.260 1.00 0.00 H new HETATM 0 H4 FUC A 39 4.626 -9.569 3.999 1.00 0.00 H new HETATM 0 H3 FUC A 39 4.581 -7.754 5.611 1.00 0.00 H new HETATM 0 H2 FUC A 39 7.365 -7.055 4.603 1.00 0.00 H new